pentacalcium;hydride;phosphono dihydrogen phosphate

H14Ca5O7P2 — CID 173269234

IUPACpentacalcium;hydride;phosphono dihydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)O.[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-]
InChIInChI=1S/5Ca.H4O7P2.10H/c;;;;;1-8(2,3)7-9(4,5)6;;;;;;;;;;/h;;;;;(H2,1,2,3)(H2,4,5,6);;;;;;;;;;/q5*+2;;10*-1
InChIKeyRJPAPYADUPMHSR-UHFFFAOYSA-N
MW388.44 g/mol
LogP-1.59
Rot. Bonds2

About pentacalcium;hydride;phosphono dihydrogen phosphate

pentacalcium;hydride;phosphono dihydrogen phosphate (PubChem CID 173269234) has the molecular formula H14Ca5O7P2 and a molecular weight of 388.44 g/mol. Its IUPAC name is pentacalcium;hydride;phosphono dihydrogen phosphate.

Molecular Properties

Compound Namepentacalcium;hydride;phosphono dihydrogen phosphate
PubChem CID173269234
Molecular FormulaH14Ca5O7P2
Molecular Weight388.44 g/mol
Exact Mass387.83
IUPAC Namepentacalcium;hydride;phosphono dihydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)O.[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-]
InChIInChI=1S/5Ca.H4O7P2.10H/c;;;;;1-8(2,3)7-9(4,5)6;;;;;;;;;;/h;;;;;(H2,1,2,3)(H2,4,5,6);;;;;;;;;;/q5*+2;;10*-1
InChIKeyRJPAPYADUPMHSR-UHFFFAOYSA-N
XLogP-1.59
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 5-1.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze pentacalcium;hydride;phosphono dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

calcium;tetrapotassium;hydride;phosphono dihydrogen phosphate
CID 175271302
beryllium;hydride;phosphono dihydrogen phosphate
CID 174815084
pentasodium;hydride;phosphono dihydrogen phosphate;hydrofluoride
CID 173313092
potassium;hydride;phosphono dihydrogen phosphate;hydrate
CID 173371445
magnesium;copper;hydride;phosphono dihydrogen phosphate
CID 174923611
trimagnesium;dipotassium;hydride;phosphono dihydrogen phosphate
CID 174478258
strontium;europium;hydride;phosphono dihydrogen phosphate
CID 174763145
potassium;hydride;phosphono dihydrogen phosphate;zinc
CID 174606064
hafnium;phosphono dihydrogen phosphate
CID 173013366
phosphono dihydrogen phosphate;tellane
CID 174550958
phosphono dihydrogen phosphate;silver
CID 131872547
dialuminum;phosphono dihydrogen phosphate
CID 175801807

Frequently Asked Questions

What is the IUPAC name of pentacalcium;hydride;phosphono dihydrogen phosphate?
The IUPAC name of pentacalcium;hydride;phosphono dihydrogen phosphate (CID 173269234) is pentacalcium;hydride;phosphono dihydrogen phosphate.
What is the SMILES notation for pentacalcium;hydride;phosphono dihydrogen phosphate?
The canonical SMILES for pentacalcium;hydride;phosphono dihydrogen phosphate is O=P(O)(O)OP(=O)(O)O.[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].[H-].
What is the InChIKey of pentacalcium;hydride;phosphono dihydrogen phosphate?
The InChIKey is RJPAPYADUPMHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/5Ca.H4O7P2.10H/c;;;;;1-8(2,3)7-9(4,5)6;;;;;;;;;;/h;;;;;(H2,1,2,3)(H2,4,5,6);;;;;;;;;;/q5*+2;;10*-1.
What are the key properties of pentacalcium;hydride;phosphono dihydrogen phosphate?
pentacalcium;hydride;phosphono dihydrogen phosphate has a molecular weight of 388.44 g/mol, XLogP of -1.59, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentacalcium;hydride;phosphono dihydrogen phosphate is sourced from PubChem (CID 173269234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).